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ASINEX-ZINC04559279

 MMsINC code: MMs00352200
Type: Neutral
Formula: C19H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C19H26N2O5S/c22-18(16-6-2-3-7-17(16)19(23)24)20-14-8-10-15(11-9-14)27(25,26)21-12-4-1-5-13-21/h8-11,16-17H,1-7,12-13H2,(H,20,22)(H,23,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -3.3463  SlogP: 2.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503675  Sterimol/B1: 2.55211  Sterimol/B2: 3.39073  Sterimol/B3: 4.5539
  Sterimol/B4: 7.30973  Sterimol/L: 17.9008 
 
 Surface and Volume Properties
  Accessible surface: 625.874  Positive charged surface: 426.341  Negative charged surface: 199.533  Volume: 355.25
  Hydrophobic surface: 473.325  Hydrophilic surface: 152.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00352201
ASINEX-ZINC04559279